CID 12619795

5-acetyl-2-chlorobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H6Cl2O3S
SMILES
CC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O3S/c1-5(11)6-2-3-7(9)8(4-6)14(10,12)13/h2-4H,1H3
InChIKey
XWIWYJKLMNGMLH-UHFFFAOYSA-N
Compound name
5-acetyl-2-chlorobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

251.94147 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94875 143.1
[M+Na]+ 274.93069 154.3
[M-H]- 250.93419 147.7
[M+NH4]+ 269.97529 162.5
[M+K]+ 290.90463 149.3
[M+H-H2O]+ 234.93873 140.3
[M+HCOO]- 296.93967 151.9
[M+CH3COO]- 310.95532 187.6
[M+Na-2H]- 272.91614 146.1
[M]+ 251.94092 149.6
[M]- 251.94202 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe